Ab initio calculated electronic structure of metallic nanowires and nanotubes -: art. no. 245417

Ab initio calculations of the electronic structure of freestanding Cu and Na nanowires and nanotubes will be presented. The calculations are based on density-functional theory using a screened Korringa-Kohn-Rostoker method. The nanowires are described by an underlying fcc lattice with a cross section of 4 to 100 atoms. We assume translational invariance in the direction along the wires. The thickness dependence of the nanowires for the band structure and the density of states will be discussed. The electronic structure clearly shows features of the one-dimensional system, that is, minibands due to quantum confinement and 1/rootE singularities in the density of states. We have analyzed the quantum confinement of the eigenstates. We will discuss the thickness and shape dependence of the subbands and the role of d electrons by comparing the results of Cu and Na wires.